ergo
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Code for computing the Hartree-Fock exchange matrix K. More...
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Functions | |
int | compute_K_by_boxes (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, csr_matrix_struct *K_CSR, csr_matrix_struct *densCSR, int symmetryFlag) |
int | compute_K_by_boxes_dense (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K_dense, const ergo_real *D_dense, int symmetryFlag) |
Code for computing the Hartree-Fock exchange matrix K.
int compute_K_by_boxes | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const JK::ExchWeights & | CAM_params_in, | ||
const JK::Params & | J_K_params, | ||
csr_matrix_struct * | K_CSR, | ||
csr_matrix_struct * | densCSR, | ||
int | symmetryFlag | ||
) |
References A, box_struct::basicBox, DistributionSpecStructLabeled::basisFuncIndex_1, DistributionSpecStructLabeled::basisFuncIndex_2, BasisInfoStruct::basisFuncList, BoxSystem::boxList, BasisFuncStruct::centerCoords, compute_extent_for_list_of_distributions(), compute_multipole_moments(), BoxSystem::create_box_system(), create_box_system_and_reorder_distrs(), create_joblist_exchange_for_two_boxes_recursive(), distr_org_struct::data, DistributionSpecStructLabeled::distr, box_struct::distrListForK, do_output(), ergo_CSR_destroy(), ergo_CSR_get_max_abs_element(), JK::Params::exchange_box_size, execute_joblist_K_serial(), execute_joblist_K_threaded(), box_struct_basic::firstChildBoxIndex, box_struct_basic::firstItemIndex, get_basisFuncGroupInfoList_maxsize(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), getDmatLimitMatrixCSRList(), HUGE_INTEGER_NUMBER, BoxSystem::levelList, DistributionSpecStructLabeled::limitingFactor, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_MULTIPOLE_DEGREE_BASIC, distr_org_struct::Data::maxDistanceOutsideBox, BasisInfoStruct::noOfBasisFuncs, box_level_struct::noOfBoxes, box_struct_basic::noOfChildBoxes, box_struct_basic::noOfItems, BoxSystem::noOfLevels, JK::Params::noOfThreads_K, distr_list_description_struct::org, organize_distributions(), output_current_memory_usage(), prep_info_for_K(), Util::TimeMeter::print(), box_level_struct::startIndexInBoxList, template_blas_sqrt(), JK::Params::threshold_K, and BoxSystem::totNoOfBoxes.
Referenced by compute_K_by_boxes_dense(), compute_K_by_boxes_sparse(), and compute_K_by_boxes_sparse_nosymm().
int compute_K_by_boxes_dense | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const JK::ExchWeights & | CAM_params_in, | ||
const JK::Params & | J_K_params, | ||
ergo_real * | K_dense, | ||
const ergo_real * | D_dense, | ||
int | symmetryFlag | ||
) |